AMBER Archive (2009)

Subject: [AMBER] My step size

From: Vikas Sharma (vs_vikassharma_at_yahoo.co.in)
Date: Tue Apr 21 2009 - 01:50:16 CDT

Dear All,
 I am working on MM PBSA..
As per the tutorial I am minimizing,heating & equilibrating the protein -ligand complex...
I used a step size of 0.001 ps for heating....
will it be ok for me to use a step size of 0.002 ps for equilibration and production MD coz running with 0.001ps is taking a lot of time...
I have applied SHAKE

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